3-bromo-5-chloro-2-hydroxybenzoic acid

• ChemBase ID: 285048
• Molecular Formular: C7H4BrClO3
• Molecular Mass: 251.46186
• Monoisotopic Mass: 249.90323367
• SMILES: c1(c(c(cc(c1)Cl)Br)O)C(=O)O
• Canonical SMILES: Clc1cc(Br)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H4BrClO3/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: XDHJZXVJIHAQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-bromo-5-chloro-2-hydroxybenzoic acid
• Synonyms: 3-bromo-5-chloro-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD00985201
• PubChem SID: 180670579
• PubChem CID: 3649920

CALCULATED PROPERTIES

• Acid pKa: 2.4461114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42111662
• LogD (pH = 7.4): -0.16399367
• Log P: 3.3500607
• Molar Refractivity: 47.7227 cm^3
• Polarizability: 18.318424 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 3.663

Product Information

• Purity: 95%